PubChemLite - Ak.117 (C25H27N5)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=C1)C2=CC=C(C=C2)C3=NCCN3)C)C4=CC=C(C=C4)C5=NCCN5

InChI

InChI=1S/C25H27N5/c1-3-17-16-22(18-4-8-20(9-5-18)24-26-12-13-27-24)30(2)23(17)19-6-10-21(11-7-19)25-28-14-15-29-25/h4-11,16H,3,12-15H2,1-2H3,(H,26,27)(H,28,29)

InChIKey

VXTNDHZIZWDDMG-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-ethyl-1-methylpyrrol-2-yl]phenyl]-4,5-dihydro-1H-imidazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.23393	195.2
[M+Na]+	420.21587	201.7
[M-H]-	396.21937	203.4
[M+NH4]+	415.26047	203.0
[M+K]+	436.18981	192.9
[M+H-H2O]+	380.22391	183.3
[M+HCOO]-	442.22485	209.7
[M+CH3COO]-	456.24050	202.9
[M+Na-2H]-	418.20132	188.4
[M]+	397.22610	191.3
[M]-	397.22720	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.23393

195.2

[M+Na]+

420.21587

201.7

[M-H]-

396.21937

203.4

[M+NH4]+

415.26047

203.0

[M+K]+

436.18981

192.9

[M+H-H2O]+

380.22391

183.3

[M+HCOO]-

442.22485

209.7

[M+CH3COO]-

456.24050

202.9

[M+Na-2H]-

418.20132

188.4

[M]+

397.22610

191.3

[M]-

397.22720

191.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ak.117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe